Details of the Drug

General Information of Drug (ID: DM6GTDM)

Drug Name
Cyano(dimethyl)methyl isoxazoles and [1,3,4]-thiadiazoles derivative 2
Synonyms PMID27215781-Compound-15
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 367.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H33N3O4
IUPAC Name
N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-[methyl(oxan-4-ylmethyl)amino]propanamide
Canonical SMILES
CC(C)(COC)C1=NOC(=C1)NC(=O)C(C)(C)N(C)CC2CCOCC2
InChI
InChI=1S/C19H33N3O4/c1-18(2,13-24-6)15-11-16(26-21-15)20-17(23)19(3,4)22(5)12-14-7-9-25-10-8-14/h11,14H,7-10,12-13H2,1-6H3,(H,20,23)
InChIKey
FTTMRXSESRGDGE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49849167
ChEBI ID
CHEMBL5781382
TTD ID
D0X5ZS
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Agonist [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Agonist [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cannabinoid receptor 2 (CB2) agonists and antagonists: a patent update.Expert Opin Ther Pat. 2016 Jul;26(7):843-56.